MMsINC Database Search


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MMsINC code: MMs03588567

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1c(ccc1C(=O)NCc1ccccc1)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C21H19N3OS/c1-2-24-17-11-7-6-10-16(17)23-20(24)18-12-13-19(26-18)21(25)22-14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5335 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -6.40096	SlogP: 5.2475	Reactive groups: 0

Topological Properties
Globularity: 0.0472941	Sterimol/B1: 1.99096	Sterimol/B2: 3.03003	Sterimol/B3: 5.71246
Sterimol/B4: 7.53061	Sterimol/L: 18.2178

Surface and Volume Properties
Accessible surface: 641.096	Positive charged surface: 361.254	Negative charged surface: 279.843	Volume: 349.75
Hydrophobic surface: 547.816	Hydrophilic surface: 93.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.